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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -115.486967 |
| Energy at 298.15K | |
| HF Energy | -115.054053 |
| Nuclear repulsion energy | 40.479750 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3926 | 3697 | 25.01 | |||
| 2 | A' | 3187 | 3001 | 25.47 | |||
| 3 | A' | 3064 | 2885 | 44.57 | |||
| 4 | A' | 1561 | 1470 | 2.84 | |||
| 5 | A' | 1524 | 1435 | 4.25 | |||
| 6 | A' | 1423 | 1340 | 29.89 | |||
| 7 | A' | 1126 | 1060 | 13.47 | |||
| 8 | A' | 1093 | 1029 | 94.06 | |||
| 9 | A" | 3120 | 2938 | 56.47 | |||
| 10 | A" | 1547 | 1457 | 1.78 | |||
| 11 | A" | 1208 | 1138 | 0.97 | |||
| 12 | A" | 329 | 309 | 110.79 |
| A | B | C |
|---|---|---|
| 4.29904 | 0.83598 | 0.80635 |
Point Group is Cs